3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide

• ChemBase编号: 346390
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(CCC(=O)N)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(=O)N)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-3-24-16(12-23-11-7-19-13(23)2)20-21-17(24)14-4-8-22(9-5-14)10-6-15(18)25/h7,11,14H,3-6,8-10,12H2,1-2H3,(H2,18,25)
• InChIKey: DSITVFBKRDKNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide
• IUPAC传统名: 3-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide
• 别名: 3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.13

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.887947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0817237
• LogD (pH = 7.4): -2.6287525
• Log P: -0.9815375
• 摩尔折射率: 97.8793 cm^3
• 极化性: 36.483967 Å^3
• 极化表面积: 94.86 Å^2